GENERAL INFO

Title: 000058497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -661.210093555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0008 0.0013 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1419 -104.4769 -102.5266 -6.6227 -0.1626 -0.0431

JOB |

Energies

Energy Value Units
SCF Done: -661.210135507 Eh
Zero-point correction 0.439802 Eh
Thermal correction to Energy 0.461307 Eh
Thermal correction to Enthalpy 0.462251 Eh
Thermal correction to Gibbs Free Energy 0.390352 Eh
Sum of electronic and zero-point Energies -660.770334 Eh
Sum of electronic and thermal Energies -660.748829 Eh
Sum of electronic and thermal Enthalpies -660.747885 Eh
Sum of electronic and thermal Free Energies -660.819783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0009 0.0012 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8041 -104.8121 -102.5273 -6.9032 -0.1706 -0.0664

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